CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00180_t0 (101)

Formula C₂₄H₃₁FO₆

MW 434.51

InChIKey XSFJVAJPIHIPKU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 2.2747

PSA 93.06

MR 110.465

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.12686

PM7_Total_Energy_ev -5603.92724

PM7_Electronic_Energy_ev -52694.1425

PM7_Dipole_Debye 3.85932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.022

PM7_LUMO_Energy_ev -0.735

PM7_COSMO_Area_square_ang 387.61

PM7_COSMO_Volue_cubic_ang 512.97

PM7_Electron_Affinity_ev 0.735

PM7_Ionization_Energy_ev 10.022

PM7_Energy_Gap_ev 9.287

PM7_Global_Hardness_ev 4.6435

PM7_Global_Softness_ev 0.2153547970281038

PM7_Chemical_Potential_ev -5.3785

PM7_Electronigativity_ev 5.3785

PM7_Back_Donation_Energy_ev -1.160875

PM7_Electrophilicity_ev 3.1149200226122535

OPENEYE_Name (1~{S},2~{S},4~{R},8~{S},9~{S},11~{S},12~{S},13~{R},19~{S})-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

SMILES C1=CC2(C(=CC1=O)C(CC3C2C(CC4(C3CC5C4(OC(O5)(C)C)C(=O)CO)C)O)F)C

Canonical_SMILES OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1C[C@@H](C1=CC(=O)C=C[C@]21C)F)(C)C

InChI 1/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3

InChI_3D 1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1

AuxInfo 1/0/N:22,23,20,21,1,3,2,7,8,9,24,5,11,12,4,10,15,6,14,13,19,16,18,17,31,30,25,29,26,27,28/E:(1,2)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;;s4s7;s7;s8s11;s11;s8;s9s13;s3s4s13;s6s14;s9s12s17;;s16;s18;s19;s19;s6;d5;d6;s14s19;s17s19;s15;s24;s10;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;s30;/rC:0,1.0111,0;.8679,-.4977,0;.8679,1.5136,0;1.7371,0,0;;4.2744,4.2502,0;3.4748,.0023,0;5.311,1.1991,0;3.4743,3.0237,0;2.6038,-.4989,0;3.4759,1.0071,0;4.3477,1.5085,0;2.6012,1.5124,0;5.899,2.0186,0;2.5967,2.5197,0;1.7358,1.0056,0;5.3053,2.836,0;4.3442,2.5202,0;6.8602,3.3411,0;.8686,.5076,0;4.4476,3.5148,0;7.0682,4.3192,0;8.6006,3.158,0;4.6797,5.1643,0;-.8653,-.5013,0;3.2801,4.1441,0;6.86,2.3306,0;5.8993,3.6533,0;1.9982,4.1642,0;5.085,6.0785,0;3.2462,-1.2653,0;-.4332,1.2608,0;.8677,-.9977,0;.8691,2.0136,0;3.9673,.0885,0;3.6452,-.4678,0;5.7453,.9513,0;5.1096,.7415,0;3.1536,3.4073,0;3.7963,3.4062,0;2.2826,-.882,0;3.0427,.7574,0;3.9145,1.7581,0;3.0337,1.7633,0;6.194,1.6149,0;2.1045,2.4318,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;3.9503,3.5665,0;4.9449,3.4631,0;4.4993,4.0122,0;6.5791,4.4232,0;7.5572,4.2153,0;7.1722,4.8083,0;8.6529,3.6552,0;8.5483,2.6607,0;9.0978,3.1056,0;5.1368,4.9617,0;4.2227,5.367,0;1.5058,4.251,0;5.5822,6.1316,0;

Duplicates DB00180_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00180_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00180_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00180_t0.sdf

Formula	C₂₄H₃₁FO₆
MW	434.51
InChIKey	XSFJVAJPIHIPKU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	2.2747
PSA	93.06
MR	110.465
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.12686
PM7_Total_Energy_ev	-5603.92724
PM7_Electronic_Energy_ev	-52694.1425
PM7_Dipole_Debye	3.85932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.022
PM7_LUMO_Energy_ev	-0.735
PM7_COSMO_Area_square_ang	387.61
PM7_COSMO_Volue_cubic_ang	512.97
PM7_Electron_Affinity_ev	0.735
PM7_Ionization_Energy_ev	10.022
PM7_Energy_Gap_ev	9.287
PM7_Global_Hardness_ev	4.6435
PM7_Global_Softness_ev	0.2153547970281038
PM7_Chemical_Potential_ev	-5.3785
PM7_Electronigativity_ev	5.3785
PM7_Back_Donation_Energy_ev	-1.160875
PM7_Electrophilicity_ev	3.1149200226122535
OPENEYE_Name	(1~{S},2~{S},4~{R},8~{S},9~{S},11~{S},12~{S},13~{R},19~{S})-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one
SMILES	C1=CC2(C(=CC1=O)C(CC3C2C(CC4(C3CC5C4(OC(O5)(C)C)C(=O)CO)C)O)F)C
Canonical_SMILES	OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1C[C@@H](C1=CC(=O)C=C[C@]21C)F)(C)C
InChI	1/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3
InChI_3D	1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1
AuxInfo	1/0/N:22,23,20,21,1,3,2,7,8,9,24,5,11,12,4,10,15,6,14,13,19,16,18,17,31,30,25,29,26,27,28/E:(1,2)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;;s4s7;s7;s8s11;s11;s8;s9s13;s3s4s13;s6s14;s9s12s17;;s16;s18;s19;s19;s6;d5;d6;s14s19;s17s19;s15;s24;s10;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;s30;/rC:0,1.0111,0;.8679,-.4977,0;.8679,1.5136,0;1.7371,0,0;;4.2744,4.2502,0;3.4748,.0023,0;5.311,1.1991,0;3.4743,3.0237,0;2.6038,-.4989,0;3.4759,1.0071,0;4.3477,1.5085,0;2.6012,1.5124,0;5.899,2.0186,0;2.5967,2.5197,0;1.7358,1.0056,0;5.3053,2.836,0;4.3442,2.5202,0;6.8602,3.3411,0;.8686,.5076,0;4.4476,3.5148,0;7.0682,4.3192,0;8.6006,3.158,0;4.6797,5.1643,0;-.8653,-.5013,0;3.2801,4.1441,0;6.86,2.3306,0;5.8993,3.6533,0;1.9982,4.1642,0;5.085,6.0785,0;3.2462,-1.2653,0;-.4332,1.2608,0;.8677,-.9977,0;.8691,2.0136,0;3.9673,.0885,0;3.6452,-.4678,0;5.7453,.9513,0;5.1096,.7415,0;3.1536,3.4073,0;3.7963,3.4062,0;2.2826,-.882,0;3.0427,.7574,0;3.9145,1.7581,0;3.0337,1.7633,0;6.194,1.6149,0;2.1045,2.4318,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;3.9503,3.5665,0;4.9449,3.4631,0;4.4993,4.0122,0;6.5791,4.4232,0;7.5572,4.2153,0;7.1722,4.8083,0;8.6529,3.6552,0;8.5483,2.6607,0;9.0978,3.1056,0;5.1368,4.9617,0;4.2227,5.367,0;1.5058,4.251,0;5.5822,6.1316,0;
Duplicates	DB00180_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00180_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00180_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00180_t0.sdf